[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C94H153N11O38 — CID 134310233

About [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 134310233) has the molecular formula C94H153N11O38 and a molecular weight of 2045.30 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 134310233
• Molecular Formula: C94H153N11O38
• Molecular Weight: 2045.30 g/mol
• Exact Mass: 2044.04
• IUPAC Name: [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)CCC(NC(=O)OCc2ccccc2)C(=O)N(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)OC(COC(C)=O)C(C)C1C
• InChI: InChI=1S/C94H153N11O38/c1-57-60(4)84(99-64(8)106)90(140-75(57)53-134-68(12)110)130-44-40-126-36-32-122-28-24-95-79(115)48-104(49-80(116)96-25-29-123-33-39-129-43-47-133-93-87(102-67(11)109)63(7)88(139-72(16)114)78(143-93)56-137-71(15)113)83(119)23-22-74(103-94(121)138-52-73-20-18-17-19-21-73)89(120)105(50-81(117)97-26-30-124-34-37-127-41-45-131-91-85(100-65(9)107)61(5)58(2)76(141-91)54-135-69(13)111)51-82(118)98-27-31-125-35-38-128-42-46-132-92-86(101-66(10)108)62(6)59(3)77(142-92)55-136-70(14)112/h17-21,57-63,74-78,84-88,90-93H,22-56H2,1-16H3,(H,95,115)(H,96,116)(H,97,117)(H,98,118)(H,99,106)(H,100,107)(H,101,108)(H,102,109)(H,103,121)
• InChIKey: PRZWKPUMHJNYCX-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 590.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 68
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.30
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 134310233) is [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)CCC(NC(=O)OCc2ccccc2)C(=O)N(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)OC(COC(C)=O)C(C)C1C.

What is the InChIKey of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The InChIKey is PRZWKPUMHJNYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H153N11O38/c1-57-60(4)84(99-64(8)106)90(140-75(57)53-134-68(12)110)130-44-40-126-36-32-122-28-24-95-79(115)48-104(49-80(116)96-25-29-123-33-39-129-43-47-133-93-87(102-67(11)109)63(7)88(139-72(16)114)78(143-93)56-137-71(15)113)83(119)23-22-74(103-94(121)138-52-73-20-18-17-19-21-73)89(120)105(50-81(117)97-26-30-124-34-37-127-41-45-131-91-85(100-65(9)107)61(5)58(2)76(141-91)54-135-69(13)111)51-82(118)98-27-31-125-35-38-128-42-46-132-92-86(101-66(10)108)62(6)59(3)77(142-92)55-136-70(14)112/h17-21,57-63,74-78,84-88,90-93H,22-56H2,1-16H3,(H,95,115)(H,96,116)(H,97,117)(H,98,118)(H,99,106)(H,100,107)(H,101,108)(H,102,109)(H,103,121).

What are the key properties of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 2045.30 g/mol, XLogP of -1.06, 68 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134310233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).